CID 210787

21609-82-5

Structural Information

Molecular Formula
C21H26N2S
SMILES
C1CC(C2=CC=CC=C2SC1)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2
InChIKey
DWOMXKJFILUXON-UHFFFAOYSA-N
Compound name
1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 183.6
[M+Na]+ 361.17089 195.8
[M+NH4]+ 356.21549 192.7
[M+K]+ 377.14483 185.5
[M-H]- 337.17439 190.1
[M+Na-2H]- 359.15634 191.6
[M]+ 338.18112 187.8
[M]- 338.18222 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.